N-(2-{2-[2-(2-iodoacetamido)ethoxy]ethoxy}ethyl)-5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamide

• ChemBase编号: 153734
• 分子式: C18H31IN4O5S
• 平均质量: 542.43201
• 单一同位素质量: 542.10598911
• SMILES: C1C2C(C(S1)CCCCC(=O)NCCOCCOCCNC(=O)CI)NC(=O)N2
• Canonical SMILES: ICC(=O)NCCOCCOCCNC(=O)CCCCC1SCC2C1NC(=O)N2
• InChI: InChI=1S/C18H31IN4O5S/c19-11-16(25)21-6-8-28-10-9-27-7-5-20-15(24)4-2-1-3-14-17-13(12-29-14)22-18(26)23-17/h13-14,17H,1-12H2,(H,20,24)(H,21,25)(H2,22,23,26)
• InChIKey: LWGLKVINXNMNJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-[2-(2-iodoacetamido)ethoxy]ethoxy}ethyl)-5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamide
• IUPAC传统名: N-(2-{2-[2-(2-iodoacetamido)ethoxy]ethoxy}ethyl)-5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamide
• 别名: Biotin PEO Iodoacetamide; Biotin Polyethyleneoxide Iodoacetamide

登记号

• MDL号: MFCD04974830
• PubChem SID: 162247873; 24891627
• PubChem CID: 16219013

理论计算性质

• Acid pKa: 13.011133
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.39037094
• LogD (pH = 7.4): -0.3903712
• Log P: -0.39037025
• 摩尔折射率: 119.3342 cm^3
• 极化性: 46.864727 Å^3
• 极化表面积: 117.79 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble10 mg/mL
• 外观: powder

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 简要说明: Sulfhydryl specific, water soluble biotinylation reagent
• Empirical Formula (Hill Notation): C18H31IN4O5S

详细说明

Sigma Aldrich - B2059

Application

• Incorporates a 12 atom hydrophilic spacer.
• Typically coupled to sulfhydryl groups at pH 7.5 - 8.5
• Especially useful for cysteine labeling in many proteomics type applications such as peptide mapping and mass spectrometry.